avenic acid A
PubChem CID: 16070004
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| Compound Synonyms | avenic acid A, CHEBI:22678, 4-[(1-carboxy-3-hydroxypropyl)amino]-2-[(3-carboxy-3-hydroxypropyl)amino]butanoic acid, 76224-57-2, N-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}homoserine, N-[3-(3-Hydroxy-3-carboxypropylamino)-3-carboxypropyl]homoserine, 9CI, AVA, N-(3-carboxy-3-((3-carboxy-3-hydroxypropyl)amino)propyl)homoserine, N-(3-(3-Hydroxy-3-carboxypropylamino)-3-carboxypropyl)homoserine, 9ci, 4-((1-carboxy-3-hydroxypropyl)amino)-2-((3-carboxy-3-hydroxypropyl)amino)butanoic acid, Q27109488 |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 22.0 |
| Description | Isolated from root washings of Avena sativa (oats). Avenic acid A is found in oat and cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(1-carboxy-3-hydroxypropyl)amino]-2-[(3-carboxy-3-hydroxypropyl)amino]butanoic acid |
| Nih Violation | True |
| Class | Carboxylic acids and derivatives |
| Xlogp | -6.6 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C12H22N2O8 |
| Inchi Key | QUKMQOBHQMWLLR-UHFFFAOYSA-N |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Synonyms | AVA, N-[3-(3-Hydroxy-3-carboxypropylamino)-3-carboxypropyl]homoserine, 9CI, Avenate a, N-[3-(3-Hydroxy-3-carboxypropylamino)-3-carboxypropyl]homoserine, 9ci |
| Compound Name | avenic acid A |
| Kingdom | Organic compounds |
| Exact Mass | 322.138 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 322.138 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 322.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22) |
| Smiles | C(CNC(CCO)C(=O)O)C(C(=O)O)NCCC(C(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Gamma amino acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all